731 Development of Intermolecular Potential Models

Thursday, November 12, 2015: 3:15 PM - 5:45 PM
255C (Salt Palace Convention Center)

The reliability of molecular simulation results is ultimately dependent upon the efficacy of the intermolecular interactions that underpin the simulation. Consequently, development of accurate and reliable intermolecular potentials is critical for improved simulation capabilities. Extensive validation of developed intermolecular potentials is needed to ensure that simulation results are accurate and reproducible over a range of systems and conditions. We seek papers for this session dealing with development of potential models and force fields as obtained from experiment, quantum mechanical calculations, data inversion, etc. We also seek papers reporting extensive validation of potentials and force fields for a wide range of substances for condensed or solid phases at ambient or extreme conditions. Theoretical and methodological studies are also appropriate. Reactive force fields are welcome.

Thermodynamics and Transport Properties
Jeffrey J. Potoff Email: jpotoff@wayne.edu
Neeraj Rai Email: neerajrai@che.msstate.edu
- indicates paper has an Extended Abstract file available on CD.

3:15 PM
(731a) Interaction Potentials from Arbitrary Multi-Particle Trajectory Data
Ian Jenkins, James T. McGinley III, John C. Crocker and Talid Sinno

3:45 PM
(731c) Predictive Power of Embedded-Atom Method (EAM) Force Fields for Lithium
Joseph R. Vella, Mohan Chen, Emily A. Carter, Frank H. Stillinger, Athanassios Z. Panagiotopoulos and Pablo G. Debenedetti

5:30 PM
(731j) The Trappe Validation Database
Becky Eggimann and J. Ilja Siepmann
See more of this Group/Topical: Engineering Sciences and Fundamentals